3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

C13H12BrNO3 — CID 81496922

IUPAC3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc2cccc(Br)c2o1
InChIInChI=1S/C13H12BrNO3/c1-13(2)8(9(13)12(16)17)11-15-7-5-3-4-6(14)10(7)18-11/h3-5,8-9H,1-2H3,(H,16,17)
InChIKeyXKGORRMZXZROQC-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.41
Rot. Bonds2

About 3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 81496922) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID81496922
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nc2cccc(Br)c2o1
InChIInChI=1S/C13H12BrNO3/c1-13(2)8(9(13)12(16)17)11-15-7-5-3-4-6(14)10(7)18-11/h3-5,8-9H,1-2H3,(H,16,17)
InChIKeyXKGORRMZXZROQC-UHFFFAOYSA-N
XLogP3.41
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 81496922) is 3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1nc2cccc(Br)c2o1.
What is the InChIKey of 3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is XKGORRMZXZROQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-13(2)8(9(13)12(16)17)11-15-7-5-3-4-6(14)10(7)18-11/h3-5,8-9H,1-2H3,(H,16,17).
What are the key properties of 3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 310.15 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1,3-benzoxazol-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 81496922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).